2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone

C19H17F3N4O2 — CID 58449305

IUPAC2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone
SMILESCc1nc(C(=O)Cc2cccc(CNc3cccnc3N)c2)c(C(F)(F)F)o1
InChIInChI=1S/C19H17F3N4O2/c1-11-26-16(17(28-11)19(20,21)22)15(27)9-12-4-2-5-13(8-12)10-25-14-6-3-7-24-18(14)23/h2-8,25H,9-10H2,1H3,(H2,23,24)
InChIKeyXCSVLODBKJJBFG-UHFFFAOYSA-N
MW390.37 g/mol
LogP4.02
Rot. Bonds6

About 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone

2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone (PubChem CID 58449305) has the molecular formula C19H17F3N4O2 and a molecular weight of 390.37 g/mol. Its IUPAC name is 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone.

Molecular Properties

Compound Name2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone
PubChem CID58449305
Molecular FormulaC19H17F3N4O2
Molecular Weight390.37 g/mol
Exact Mass390.13
IUPAC Name2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone
SMILESCc1nc(C(=O)Cc2cccc(CNc3cccnc3N)c2)c(C(F)(F)F)o1
InChIInChI=1S/C19H17F3N4O2/c1-11-26-16(17(28-11)19(20,21)22)15(27)9-12-4-2-5-13(8-12)10-25-14-6-3-7-24-18(14)23/h2-8,25H,9-10H2,1H3,(H2,23,24)
InChIKeyXCSVLODBKJJBFG-UHFFFAOYSA-N
XLogP4.02
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone?
The IUPAC name of 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone (CID 58449305) is 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone.
What is the SMILES notation for 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone?
The canonical SMILES for 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone is Cc1nc(C(=O)Cc2cccc(CNc3cccnc3N)c2)c(C(F)(F)F)o1.
What is the InChIKey of 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone?
The InChIKey is XCSVLODBKJJBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2/c1-11-26-16(17(28-11)19(20,21)22)15(27)9-12-4-2-5-13(8-12)10-25-14-6-3-7-24-18(14)23/h2-8,25H,9-10H2,1H3,(H2,23,24).
What are the key properties of 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone?
2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone has a molecular weight of 390.37 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]ethanone is sourced from PubChem (CID 58449305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).